ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate

C26H33F3N2O3 — CID 140858206

IUPACethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](NCc2ccc(C(F)(F)F)cc2OC)[C@@H]1C(C)(C)C
InChIInChI=1S/C26H33F3N2O3/c1-6-34-24(32)23-20(25(2,3)4)22(21(31-23)16-10-8-7-9-11-16)30-15-17-12-13-18(26(27,28)29)14-19(17)33-5/h7-14,20-23,30-31H,6,15H2,1-5H3/t20-,21-,22-,23-/m0/s1
InChIKeyMTHUGQASJDEHGW-MLCQCVOFSA-N
MW478.56 g/mol
LogP5.11
Rot. Bonds7

About ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 140858206) has the molecular formula C26H33F3N2O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
PubChem CID140858206
Molecular FormulaC26H33F3N2O3
Molecular Weight478.56 g/mol
Exact Mass478.24
IUPAC Nameethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](NCc2ccc(C(F)(F)F)cc2OC)[C@@H]1C(C)(C)C
InChIInChI=1S/C26H33F3N2O3/c1-6-34-24(32)23-20(25(2,3)4)22(21(31-23)16-10-8-7-9-11-16)30-15-17-12-13-18(26(27,28)29)14-19(17)33-5/h7-14,20-23,30-31H,6,15H2,1-5H3/t20-,21-,22-,23-/m0/s1
InChIKeyMTHUGQASJDEHGW-MLCQCVOFSA-N
XLogP5.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 154016087
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
CID 140859006
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 153327671
(2R,3R,4R,5R)-3-tert-butyl-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858829
ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate
CID 154016054
(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858423
4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 177452004
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
CID 140859097
ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate
CID 140857553
ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate
CID 75132553
methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate
CID 15454897

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate (CID 140858206) is ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](NCc2ccc(C(F)(F)F)cc2OC)[C@@H]1C(C)(C)C.
What is the InChIKey of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is MTHUGQASJDEHGW-MLCQCVOFSA-N. The full InChI is InChI=1S/C26H33F3N2O3/c1-6-34-24(32)23-20(25(2,3)4)22(21(31-23)16-10-8-7-9-11-16)30-15-17-12-13-18(26(27,28)29)14-19(17)33-5/h7-14,20-23,30-31H,6,15H2,1-5H3/t20-,21-,22-,23-/m0/s1.
What are the key properties of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate?
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 478.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 140858206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).